Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:53 UTC
Update Date2023-02-21 17:25:16 UTC
HMDB IDHMDB0036225
Secondary Accession Numbers
  • HMDB36225
Metabolite Identification
Common NamePentyl heptanoate
DescriptionPentyl heptanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Pentyl heptanoate.
Structure
Data?1677000316
Synonyms
ValueSource
Pentyl heptanoic acidGenerator
Amyl enanthateHMDB
Amyl heptanoateHMDB
Amyl heptoateHMDB
Amyl heptylateHMDB
Amyl oenanthateHMDB
FEMA 2073HMDB
Heptanoic acid, pentyl esterHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Namepentyl heptanoate
Traditional Nameheptanoic acid, pentyl ester
CAS Registry Number7493-82-5
SMILES
CCCCCCC(=O)OCCCCC
InChI Identifier
InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
InChI KeyPSQMUBJRXIGVIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-49.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.7ALOGPS
logP4.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.92 m³·mol⁻¹ChemAxon
Polarizability25.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.96831661259
DarkChem[M-H]-149.01731661259
DeepCCS[M+H]+154.0130932474
DeepCCS[M-H]-150.530932474
DeepCCS[M-2H]-187.95830932474
DeepCCS[M+Na]+163.52330932474
AllCCS[M+H]+153.832859911
AllCCS[M+H-H2O]+150.432859911
AllCCS[M+NH4]+157.132859911
AllCCS[M+Na]+158.032859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-155.632859911
AllCCS[M+HCOO]-157.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentyl heptanoateCCCCCCC(=O)OCCCCC1614.0Standard polar33892256
Pentyl heptanoateCCCCCCC(=O)OCCCCC1355.0Standard non polar33892256
Pentyl heptanoateCCCCCCC(=O)OCCCCC1410.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentyl heptanoate EI-B (Non-derivatized)splash10-006x-9200000000-c427b25d7c4b53e554132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl heptanoate EI-B (Non-derivatized)splash10-006x-9200000000-c427b25d7c4b53e554132018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abl-9400000000-b12eb87e13ee5830dde02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl heptanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 10V, Positive-QTOFsplash10-0udi-2590000000-6ced888b50f9d15f1a5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Positive-QTOFsplash10-0ir9-9410000000-e3504f6b9d2996918e502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Positive-QTOFsplash10-0596-9000000000-fd555c2920e0622d4a612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 10V, Negative-QTOFsplash10-01ot-1900000000-f9e3f5770a6fffa46b922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Negative-QTOFsplash10-01t9-3900000000-a26d000eaae8e683ba8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Negative-QTOFsplash10-08g3-9400000000-5639e9acf12b914b1f942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 10V, Positive-QTOFsplash10-001r-9610000000-166a837549f881a9e8962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Positive-QTOFsplash10-00dr-9100000000-378b906ddb50a1ad06752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Positive-QTOFsplash10-052f-9000000000-96f7a8e2a1ab00f684b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 10V, Negative-QTOFsplash10-0002-1900000000-93c5a0e59ebb33ffbaa22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 20V, Negative-QTOFsplash10-01t9-2900000000-b2a0cfb75820c1851f852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl heptanoate 40V, Negative-QTOFsplash10-0nmi-4900000000-c11c950f889e5236347d2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015083
KNApSAcK IDNot Available
Chemspider ID55341
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61415
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.